N-cyclopentyl-2-{[1-(morpholin-4-ylmethyl)cyclohexyl]amino}propanamide

• ChemBase编号: 483078
• 分子式: C19H35N3O2
• 平均质量: 337.5001
• 单一同位素质量: 337.27292738
• SMILES: C(=O)(NC1CCCC1)C(NC1(CN2CCOCC2)CCCCC1)C
• Canonical SMILES: O=C(C(NC1(CCCCC1)CN1CCOCC1)C)NC1CCCC1
• InChI: InChI=1S/C19H35N3O2/c1-16(18(23)20-17-7-3-4-8-17)21-19(9-5-2-6-10-19)15-22-11-13-24-14-12-22/h16-17,21H,2-15H2,1H3,(H,20,23)
• InChIKey: VOVNXJARGJKYRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-{[1-(morpholin-4-ylmethyl)cyclohexyl]amino}propanamide
• IUPAC传统名: N-cyclopentyl-2-{[1-(morpholin-4-ylmethyl)cyclohexyl]amino}propanamide
• 别名: N-cyclopentyl-2-{[1-(morpholin-4-ylmethyl)cyclohexyl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 15.765345
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9354694
• LogD (pH = 7.4): 0.4802789
• Log P: 2.1484878
• 摩尔折射率: 96.4014 cm^3
• 极化性: 38.490273 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.01
• LOG S: -4.23
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6